(3Z)-2-amino-4-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)buta-1,3-diene-1,1,3-tricarbonitrile

C17H12N6O — CID 50885769

IUPAC(3Z)-2-amino-4-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)buta-1,3-diene-1,1,3-tricarbonitrile
SMILESCc1[nH]n(-c2ccccc2)c(=O)c1/C=C(\C#N)C(N)=C(C#N)C#N
InChIInChI=1S/C17H12N6O/c1-11-15(7-12(8-18)16(21)13(9-19)10-20)17(24)23(22-11)14-5-3-2-4-6-14/h2-7,22H,21H2,1H3/b12-7+
InChIKeyWIBRAPTVIHGLLX-KPKJPENVSA-N
MW316.32 g/mol
LogP1.64
Rot. Bonds3

About (3Z)-2-amino-4-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)buta-1,3-diene-1,1,3-tricarbonitrile

(3Z)-2-amino-4-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)buta-1,3-diene-1,1,3-tricarbonitrile (PubChem CID 50885769) has the molecular formula C17H12N6O and a molecular weight of 316.32 g/mol. Its IUPAC name is (3Z)-2-amino-4-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)buta-1,3-diene-1,1,3-tricarbonitrile.

Molecular Properties

Compound Name(3Z)-2-amino-4-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)buta-1,3-diene-1,1,3-tricarbonitrile
PubChem CID50885769
Molecular FormulaC17H12N6O
Molecular Weight316.32 g/mol
Exact Mass316.11
IUPAC Name(3Z)-2-amino-4-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)buta-1,3-diene-1,1,3-tricarbonitrile
SMILESCc1[nH]n(-c2ccccc2)c(=O)c1/C=C(\C#N)C(N)=C(C#N)C#N
InChIInChI=1S/C17H12N6O/c1-11-15(7-12(8-18)16(21)13(9-19)10-20)17(24)23(22-11)14-5-3-2-4-6-14/h2-7,22H,21H2,1H3/b12-7+
InChIKeyWIBRAPTVIHGLLX-KPKJPENVSA-N
XLogP1.64
TPSA135.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.32
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z)-2-amino-4-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)buta-1,3-diene-1,1,3-tricarbonitrile?
The IUPAC name of (3Z)-2-amino-4-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)buta-1,3-diene-1,1,3-tricarbonitrile (CID 50885769) is (3Z)-2-amino-4-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)buta-1,3-diene-1,1,3-tricarbonitrile.
What is the SMILES notation for (3Z)-2-amino-4-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)buta-1,3-diene-1,1,3-tricarbonitrile?
The canonical SMILES for (3Z)-2-amino-4-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)buta-1,3-diene-1,1,3-tricarbonitrile is Cc1[nH]n(-c2ccccc2)c(=O)c1/C=C(\C#N)C(N)=C(C#N)C#N.
What is the InChIKey of (3Z)-2-amino-4-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)buta-1,3-diene-1,1,3-tricarbonitrile?
The InChIKey is WIBRAPTVIHGLLX-KPKJPENVSA-N. The full InChI is InChI=1S/C17H12N6O/c1-11-15(7-12(8-18)16(21)13(9-19)10-20)17(24)23(22-11)14-5-3-2-4-6-14/h2-7,22H,21H2,1H3/b12-7+.
What are the key properties of (3Z)-2-amino-4-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)buta-1,3-diene-1,1,3-tricarbonitrile?
(3Z)-2-amino-4-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)buta-1,3-diene-1,1,3-tricarbonitrile has a molecular weight of 316.32 g/mol, XLogP of 1.64, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-2-amino-4-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)buta-1,3-diene-1,1,3-tricarbonitrile is sourced from PubChem (CID 50885769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).